71760687 -OEChem-04232421583D 62 66 0 1 0 0 0 0 0999 V2000 6.9023 0.7848 -0.5489 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2828 2.5468 -2.2404 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6834 -2.5971 0.0742 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2486 -4.8562 -0.4260 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5679 4.5607 0.8076 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5336 -0.6928 -0.6631 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2786 -3.6908 -0.0256 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3013 2.5156 -0.4018 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9662 -1.1087 -0.5346 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4051 -1.4707 -1.2103 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0475 0.4088 -0.4139 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0607 -1.7440 0.8808 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1035 -1.6756 -1.4278 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0684 1.2124 -0.5729 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4716 0.7811 -0.8493 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1904 -3.2682 0.8617 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1747 -3.2025 -1.4009 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1340 1.2791 -0.0642 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6371 2.5872 -0.0848 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9225 1.1782 -2.2548 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5930 -1.3775 -0.0552 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4897 1.0957 0.2877 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3437 -4.5140 0.3395 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4275 3.7082 0.1975 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2920 2.2070 0.5739 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6986 -0.5871 0.4957 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7675 3.4943 0.5243 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3651 -4.9989 1.7672 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7966 -0.2710 -0.3045 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6528 -0.1523 1.8204 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8486 0.4800 0.2198 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7049 0.5986 2.3448 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8027 0.9150 1.5444 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9709 5.8539 0.7393 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6196 -2.5401 -1.1362 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3709 -1.2430 -2.2840 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9413 -1.3417 1.3999 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1944 -1.4604 1.4916 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9877 -1.3306 -2.4630 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0751 -1.2995 -1.0934 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1186 1.2690 -0.1133 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2711 -3.7408 0.5001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3398 -3.6217 1.8837 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2824 -3.6529 -1.8486 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0314 -3.5357 -1.9956 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3200 3.3103 -0.4673 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1367 1.0238 -3.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8039 0.6050 -2.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9251 0.1033 0.3516 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9566 4.6825 0.1548 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3348 2.0530 0.8406 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5718 2.7772 -3.1398 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4527 -4.1513 2.4521 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4637 -5.5779 1.9847 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2318 -5.6499 1.9174 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8438 -0.6056 -1.3374 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8014 -0.3924 2.4521 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6691 0.9376 3.3760 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6217 1.5001 1.9521 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7501 6.5825 0.9865 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6273 6.0871 -0.2743 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1774 5.9715 1.4852 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 2 20 1 0 0 0 0 2 52 1 0 0 0 0 3 21 2 0 0 0 0 4 23 2 0 0 0 0 5 27 1 0 0 0 0 5 34 1 0 0 0 0 6 10 1 0 0 0 0 6 15 1 0 0 0 0 6 21 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 7 23 1 0 0 0 0 8 14 1 0 0 0 0 8 19 1 0 0 0 0 8 46 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 14 2 0 0 0 0 11 18 1 0 0 0 0 12 16 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 17 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 15 1 0 0 0 0 15 20 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 19 2 0 0 0 0 18 22 1 0 0 0 0 19 24 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 26 1 0 0 0 0 22 25 2 0 0 0 0 22 49 1 0 0 0 0 23 28 1 0 0 0 0 24 27 2 0 0 0 0 24 50 1 0 0 0 0 25 27 1 0 0 0 0 25 51 1 0 0 0 0 26 29 2 0 0 0 0 26 30 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 29 31 1 0 0 0 0 29 56 1 0 0 0 0 30 32 2 0 0 0 0 30 57 1 0 0 0 0 31 33 2 0 0 0 0 32 33 1 0 0 0 0 32 58 1 0 0 0 0 33 59 1 0 0 0 0 34 60 1 0 0 0 0 34 61 1 0 0 0 0 34 62 1 0 0 0 0 M END > 71760687 > 1 > 1 8 27 24 2 25 28 12 13 21 18 9 15 20 4 26 17 23 14 7 3 22 10 11 19 16 6 5 > 40 1 -0.19 10 0.3 11 -0.18 14 -0.33 15 0.48 16 0.3 17 0.3 19 -0.15 2 -0.68 20 0.28 21 0.54 22 -0.15 23 0.57 24 -0.15 25 -0.15 26 0.09 27 0.08 28 0.06 29 -0.15 3 -0.57 30 -0.15 31 0.19 32 -0.15 33 -0.15 34 0.28 4 -0.57 46 0.27 49 0.15 5 -0.36 50 0.15 51 0.15 52 0.4 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.66 7 -0.66 8 0.03 9 0.18 > 6.6 > 12 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 8 cation 1 8 donor 5 8 11 14 18 19 rings 6 18 19 22 24 25 27 rings 6 26 29 30 31 32 33 rings 6 6 9 10 11 14 15 rings 6 7 9 12 13 16 17 rings > 34 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 0446FB2F00000001 > 97.0864 > 61.074 > 10006869 2 17981048831695256967 10074138 170 18338495491998035291 10411042 1 18051413164979243039 1100329 8 18336825403219642303 11115154 58 17768491171469700855 11456790 92 18044102487467606275 11578080 2 17274840063695862542 12160290 23 18059593398761868757 12788726 201 18119259603528050446 13009979 54 18190460660980546134 13140716 1 18267022954215630669 133893 2 16733836444480814476 13540713 5 17969235593215687460 13757389 114 18338528455877774308 13782708 43 18060143189379445046 13955234 65 17403744342163228385 14028597 1 17895460514612628539 140371 6 18409441526940733639 14068700 675 18045491174072214842 14178342 30 18408317800709562766 14400156 260 17905072552979043825 14415361 192 17767409341584465512 14790565 3 18124595288650020065 15338160 23 18268695269000892856 15878777 1 17683840913159588887 15927050 60 18267023855906451670 15968369 153 17913757577477349856 18365409 1 18411975846183337381 19301679 30 18338239370346219498 21033648 29 18197773302559373736 21049683 118 17839710739360835793 21120745 212 18264773340276905748 2132832 1 18044372957539572598 21796203 349 17541121069442896522 22149856 69 17836958628463579881 23559900 14 16737468216638799503 23845131 108 18195523693120291849 25147074 1 17968949728576256060 3178227 256 17547011827763576274 3552219 110 17752214030753010982 376196 1 17843115905592322047 4058900 60 17911808967963551344 463206 1 17614557472948354462 563151 97 18122613960913987597 5912855 24 18334287678674667578 6004065 56 17690830577308347623 653340 110 18411979182529355378 6697151 62 17690257719239771559 7808743 9 18411697669678504720 79837 15 18338519643079123243 9658208 31 18269567039538983062 9777508 108 18412822460734471554 9896288 288 18411414029880411226 > 654.01 11.17 7.35 1.68 15.82 1.88 0.04 -5.75 -4.33 -17.44 -2.11 1.36 0.09 -0.84 > 1431.546 > 356.5 > 2 5 10 $$$$